A first-principles investigation on mechanical and metallic properties of titanium carbides under pressure

The titanium carbides are potential candidates to achieve both high hardness and refractory property. We carried out a structural search for titanium carbides at three pressures of 0 GPa, 30 GPa and 50 GPa. A phase diagram of the Ti-C system at 0 K was obtained by elucidating formation enthalpies as a function of compositions, and their mechanical and metallic properties of titanium carbides were investigated systematically. We also discussed the relation of titanium concentration to the both mechanical and metallic properties of titanium carbides. It has been found that the average valence electron density and tractility improved at higher concentrations of titanium, while the degree of covalent bonding directionality decreased. To this effect, the hardness of titanium carbide decreases as the content of titanium increases. Our results indicated that the titanium content significantly affected the metallic properties of the Ti-C system.     

PDC钻头水力结构优化设计研究

在PDC钻头工作过程中，钻井液对钻头体表面的冲洗、冷却和润滑是保证钻头正常工作的一个非常重要的条件。对PDC钻头而言，水力结构（主要是中心水眼和冠部水道）设计的重要性尤其突出。以前,对钻头水力系统研究只能通过实验的方法进行,研究周期长、成本高、结构调整不方便，而数值模拟的方法在几年前还不成熟，甚至静态的复杂结构流场问题基本无法解决。为此，在提出PDC钻头水力结构优化设计原则的基础上，对PDC钻头的三维流场进行了数值模拟。模拟中考虑了钻头的喷嘴布置位置、直径、数量以及切削齿对流场的影响。计算结果表明，原设计在喷嘴布置位置和喷射角度上存在不足，以此为基础进行了水力结构的优化设计。文中的研究成果成功地应用在新型钻头水力结构的设计中，研究方法为PDC钻头水力结构优化分析奠定了理论基础。     

Encapsulation and Ostwald Ripening of Au and Au–Cl Complex Nanostructures in Silica Shells

We report a general template strategy for rational fabrication of a new class of nanostructured materials consisting of multicore shell particles. Our approach is demonstrated by encapsulating Au or Pt nanoparticles in silica shells. Other superstructures of these hollow shells, like dimers, trimers, and tetramers can also be formed by nanoparticle‐mediated self‐assembly. We have also used the as‐prepared multicore Au–silica hollow particles to perform the first studies of Ostwald ripening in confined microspace, in which chloride was found to be an efficient mediating ligand. After treatment with aqua regia, Au–Cl complex is formed inside the shell, and is found to be very active under in situ transmission electron microscopy observations while confined in a microcell. This aspect of the work is expected to motivate further in situ studies of confined crystal growth.     

微波合成无机纳米材料的研究进展

微波加热作为一种合成纳米材料的新方法，近年来得到飞速发展。介绍了微波加热原理，阐述了微波合成无机纳米材料的一些研究进展，主要是液相微波加热在制备金属氧化物和金属硫化物纳米材料以及微波烧结在合成陶瓷材料的应用，并对该领域未来作了一些展望。     

新型壳聚糖/纳米二氧化硅杂化材料的制备与性能

在纳米S iO2颗粒表面引入羟丙基氯活性基团,得到功能化S iO2颗粒,再将羟丙基氯化的S iO2颗粒交联固定在壳聚糖上,制备了一种新型的壳聚糖/纳米S iO2杂化材料(简称杂化材料);通过傅里叶变换红外光谱、透射电镜、扫描电镜方法对杂化材料进行表征,采用热重(TG)分析研究杂化材料的热性能;考察了杂化材料的沉降速率和对金属离子Ca2+和M g2+的吸附能力。电镜分析结果表明,杂化材料微粒为纳米尺度的无机S iO2加强化的微粒,S iO2颗粒分散在材料中,形成均匀的表面;TG分析结果表明,杂化材料的热性能有所提高;沉降实验测得壳聚糖和杂化材料作为吸附剂的沉降时间分别为130.3,68.5s,表明杂化材料的沉降速率比壳聚糖的沉降速率快了近一倍;杂化材料对金属离子Ca2+和M g2+的吸附量分别可达到0.289 3,1.445 6mm ol/g。     

BaTiO3基Au纳米颗粒复合薄膜的制备及其光学性质研究

采用溶胶-凝胶（sol-gel）方法，成功的将高体积面分比的Au纳米颗粒复合到BaTiO3的非晶薄膜中，并对其光学性质进行了研究。用XRD、TEM、椭偏仪、吸收光谱、光克尔效应OKE（Optical Kerr Effcet）方法对薄膜进行了表征和测试。从吸收光谱观察到表面等离子体共振SPR（Surface Plasma Resonance)峰随热处理温度升高而红移的现象。光学非线性测试表明薄膜具有高的三阶非线性极化率Χ^(3)和超快的响应时间。     

双膦胺镍-甲基铝氧烷体系催化苯乙烯聚合

研究了具有新型结构的双膦胺镍配合物N,N-双(二苯膦基)-对甲氧基苯胺二氯化镍-甲基铝氧烷(PNP-N i-MAO)催化体系对苯乙烯聚合的催化性能,考察了聚合温度、n(A l)∶n(PNP-N i)、PNP-N i的浓度和苯乙烯的浓度对催化活性、苯乙烯转化率、聚苯乙烯相对分子质量及其分布的影响,并用核磁共振和凝胶色谱对聚苯乙烯的结构进行了表征。实验结果表明,在聚合温度25℃、聚合时间1h、n(A l)∶n(PNP-N i)=300、c(苯乙烯)=2.3m ol/L、c(PNP-N i)=0.4mm ol/L、甲苯为溶剂的适宜条件下,苯乙烯的转化率可达95%以上,催化活性达到5×105g/(m ol.h)左右。核磁共振和凝胶色谱表征结果显示,所得聚苯乙烯为无规结构,重均相对分子质量约为1×104,相对分子质量分布Mw/Mn约为2。